Fund - Theory in Catalysis - Session 2a

Bridging the Environment Gap using First-Principles-Based Catalyst Modeling

William F. Schneider, University of Notre Dame; Rachel B. Getman, University of Notre Dame; Abhijit Phatak, University of Notre Dame; David Schmidt, University of Notre Dame; Hangyao Wang, University of Notre Dame; Ye Xu, Oak Ridge National Laboratory

Measuring the Electronic Structure of Alloy Materials and Relating it to their Catalytic Performance

Eranda Nikolla, University of Michigan; Suljo Linic, University of Michigan

First-Principles Studies of Surface Oxide Formation on Pt Electrodes

Liang Qi, University of Pennsylvania; Ju Li, University of Pennsylvania

Theoretical and Experimental Studies of Ammonia Decomposition for Hydrogen Production

Danielle A. Hansgen, University of Delaware; Jingguang G. Chen, University of Delaware; Dionisios G. Vlachos, University of Delaware

Catalytic Ethanol Decomposition:  a Case Study in Reducing Brute-Force DFT Work for Surface Reactivity by Combining BEP and Scaling Relations

Peter A. Ferrin, University of Wisconsin-Madison; Dante A. Simonetti, University of Wisconsin-Madison; Shampa Kandoi, University of Wisconsin-Madison; James A. Dumesic, University of Wisconsin Madison; Jens K. Nørskov, Technical University of Denmark; Manos Mavrikakis, University of Wisconsin Madison

Mechanistic Studies of the Synthesis and Decomposition of Ethanol on Rh Catalysts

YongMan Choi, Brookhaven National Laboratory; Ping Liu, Brookhaven National Laboratory

Oxidative Dehydrogenation of Propane on Small Pt Clusters:  A Density Functional Study

Larry A. Curtiss, Argonne National Laboratory; Jeff Greeley, Argonne National Laboratory; Paul C. Redfern, Argonne National Laboratory; Peter Zapol, Argonne National Laboratory; Faisal Mehmood, Argonne National Laboratory; Stefan Vajda, Argonne National Laboratory